@MOLECULE 125488 44 46 1 SMALL USER_CHARGES @ATOM 1 F1 1.8380 -5.8416 3.5359 F 1 noname -0.1567 2 C1 1.1739 -4.7477 3.7702 C.2 1 noname 0.0543 3 C2 0.3898 -4.5669 4.9495 C.2 1 noname 0.0234 4 C3 1.1774 -3.6384 2.8628 C.2 1 noname 0.0133 5 N1 -0.3068 -3.4006 5.1798 N.2 1 noname -0.2411 6 C4 0.4512 -2.4193 3.1003 C.2 1 noname 0.0188 7 C5 -0.2899 -2.3523 4.2993 C.2 1 noname -0.0060 8 N2 0.4926 -1.3916 2.1951 N.3 1 noname 0.0181 9 C6 0.0645 -0.1088 1.8765 C.2 1 noname 0.0637 10 N3 0.6742 0.1085 0.6687 N.2 1 noname -0.2440 11 C7 -0.7690 0.9613 2.4167 C.2 1 noname 0.0147 12 C8 0.5652 1.2488 -0.0738 C.2 1 noname 0.0221 13 C9 -1.5317 1.0658 3.6218 C.2 1 noname 0.0827 14 C10 -0.8631 2.1463 1.6128 C.2 1 noname 0.0078 15 C11 -0.2204 2.3229 0.3820 C.2 1 noname -0.0223 16 N4 -2.2517 2.2066 3.9125 N.2 1 noname -0.2171 17 N5 -1.5815 0.0578 4.5252 N.2 1 noname -0.2385 18 C12 -0.3579 3.5560 -0.3875 C.3 1 noname 0.0856 19 C13 -2.9815 2.3317 5.0453 C.2 1 noname 0.0964 20 C14 -2.3028 0.1441 5.6752 C.2 1 noname 0.0686 21 O1 -1.7255 3.7636 -0.7084 O.3 1 noname -0.3856 22 C15 0.1560 4.7347 0.4417 C.3 1 noname -0.0320 23 C16 0.4576 3.4459 -1.6774 C.3 1 noname -0.0320 24 N6 -2.9945 1.2875 5.9159 N.2 1 noname -0.2273 25 N7 -3.6711 3.4518 5.3013 N.3 1 noname -0.0771 26 C17 -2.3325 -0.9637 6.6257 C.3 1 noname 0.0696 27 H1 0.3201 -5.3504 5.7041 H 1 noname 0.0870 28 H2 1.7613 -3.7263 1.9466 H 1 noname 0.0671 29 H3 -0.8671 -1.4632 4.5531 H 1 noname 0.0856 30 H4 1.0901 -1.7164 1.4483 H 1 noname 0.1358 31 H5 1.1005 1.3013 -1.0219 H 1 noname 0.0843 32 H6 -1.4717 2.9790 1.9653 H 1 noname 0.0635 33 H7 -2.2359 3.8411 0.1010 H 1 noname 0.2112 34 H8 0.0554 4.5040 1.5023 H 1 noname 0.0263 35 H9 1.2051 4.9141 0.2068 H 1 noname 0.0263 36 H10 -0.4265 5.6255 0.2068 H 1 noname 0.0263 37 H11 0.6117 2.3948 -1.9212 H 1 noname 0.0263 38 H12 -0.0813 3.9323 -2.4905 H 1 noname 0.0263 39 H13 1.4232 3.9323 -1.5393 H 1 noname 0.0263 40 H14 -3.1861 4.3324 5.3978 H 1 noname 0.1273 41 H15 -4.6758 3.4153 5.3978 H 1 noname 0.1273 42 H16 -2.3220 -0.5705 7.6423 H 1 noname 0.0312 43 H17 -3.2385 -1.5499 6.4723 H 1 noname 0.0312 44 H18 -1.4592 -1.5976 6.4723 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 2 17 13 17 1 18 14 15 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 1 23 18 22 1 24 18 23 1 25 19 24 2 26 19 25 1 27 20 26 1 28 20 24 1 29 3 27 1 30 4 28 1 31 7 29 1 32 8 30 1 33 12 31 1 34 14 32 1 35 21 33 1 36 22 34 1 37 22 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @SUBSTRUCTURE 1 noname 1